N-(1-{7-[(4-chlorophenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-phenoxyacetamide

• ChemBase ID: 471457
• Molecular Formular: C23H26ClN5O2
• Molecular Mass: 439.93784
• Monoisotopic Mass: 439.17750278
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(Cl)cc1)C(NC(=O)COc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)Cl)C)COc1ccccc1
• InChI: InChI=1S/C23H26ClN5O2/c1-17(25-22(30)16-31-20-5-3-2-4-6-20)23-27-26-21-11-12-28(13-14-29(21)23)15-18-7-9-19(24)10-8-18/h2-10,17H,11-16H2,1H3,(H,25,30)
• InChIKey: POTRYSAVILWPNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{7-[(4-chlorophenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-phenoxyacetamide
• IUPAC Traditional name: N-(1-{7-[(4-chlorophenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-phenoxyacetamide
• Synonyms: N-{1-[7-(4-chlorobenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-phenoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.381102
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.25625923
• LogD (pH = 7.4): 2.0070603
• Log P: 2.6300182
• Molar Refractivity: 121.8434 cm^3
• Polarizability: 46.417816 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.18
• LOG S: -4.25
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7